Crystallography Open Database

Information card for entry 7033395

Preview

Coordinates	7033395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 Cu2 N4 O3 S2
Calculated formula	C26 H24 Cu2 N4 O3 S2
SMILES	[Cu]123[N](=Cc4c5[S]1[Cu]1(Oc6c([N]1=Cc5cc(c4)C)cccc6)([n]1n3ccc1)[O]=S(C)C)c1c(O2)cccc1
Title of publication	The structure, magnetism and EPR spectra of a (μ-thiophenolato)(μ-pyrazolato-N,N') double bridged dicopper(ii) complex.
Authors of publication	Khadir, Narjes; Boghaei, Davar M.; Assoud, Abdeljalil; Nascimento, Otaciro R.; Nicotina, Amanda; Ghivelder, Luis; Calvo, Rafael
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	5
Pages of publication	2431 - 2438
a	6.9313 ± 0.0002 Å
b	14.7303 ± 0.0005 Å
c	24.8075 ± 0.0007 Å
α	90°
β	94.823 ± 0.002°
γ	90°
Cell volume	2523.88 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0824
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180039 (current)	2016-03-25	cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/33.	7033395.cif
133378	2015-03-06	cif/ Updating files of 7033395 Original log message: Adding full bibliography for 7033395.cif.	7033395.cif
128537	2014-12-12	cif/ Adding structures of 7033395 via cif-deposit CGI script.	7033395.cif